#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200763.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2200763
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m419
_journal_page_last  m420
_publ_section_title
;
Dicarbonylbis(1,4-difluoro-2,3,5,6-tetramethyl-1,4-diboracyclohexa-2,5-diene)-
molybdenum
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Anderson, Kirsty M.'
  'K\"undig, E. Peter'
  'Norman, Nicholas C.'
  'Orpen, A. Guy'
  'Pardoe, Jennifer A.J.'
  'Smith, David W.'
  'Timms, Peter L.'
_chemical_formula_moiety  'C18 H24 B4 F4 Mo O2'
_chemical_formula_sum  'C18 H24 B4 F4 Mo O2'
_chemical_formula_iupac  '[Mo (C8 H12 B2 F2)2 (C O)2]'
_chemical_formula_weight  487.55
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  14.9106(10)
_cell_length_b  8.9361(6)
_cell_length_c  30.252(2)
_cell_angle_alpha  90.00
_cell_angle_beta  102.074(9)
_cell_angle_gamma  90.00
_cell_volume  3941.7(5)
_cell_formula_units_Z  8
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.643
_diffrn_ambient_temperature  173(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Mo1  .118430(10)  .895528(16)  .106372(5)  .01529(4) Uani d . 1 . . Mo
  C1  .06972(13)  .8590(2)  .04129(7)  .0240(4) Uani d . 1 . . C
  O1  .04511(10)  .83535(17)  .00340(5)  .0352(3) Uani d . 1 . . O
  C2  .11510(13) 1.1090(2)  .08756(6)  .0243(4) Uani d . 1 . . C
  O2  .11014(10) 1.23185(16)  .07697(5)  .0356(3) Uani d . 1 . . O
  B1  .05369(15)  .8163(3)  .17645(7)  .0248(5) Uani d . 1 . . B
  B2  -.05420(14)  .8603(2)  .08570(7)  .0230(5) Uani d . 1 . . B
  B3  .25254(15)  .7275(3)  .14741(8)  .0292(5) Uani d . 1 . . B
  B4  .27317(15) 1.0012(2)  .09956(8)  .0249(5) Uani d . 1 . . B
  F1  .08575(8)  .79000(14)  .22113(4)  .0342(3) Uani d . 1 . . F
  F2  -.11559(7)  .87392(13)  .04538(4)  .0303(3) Uani d . 1 . . F
  F3  .26152(8)  .59715(14)  .17107(4)  .0428(3) Uani d . 1 . . F
  F4  .29780(8) 1.12666(13)  .07880(4)  .0352(3) Uani d . 1 . . F
  C3  .04805(14) 1.1077(2)  .19211(7)  .0300(4) Uani d . 1 . . C
  H3A  -.0082 1.1389  .2014  .045 Uiso calc R 1 . . H
  H3B  .0716 1.1911  .1768  .045 Uiso calc R 1 . . H
  H3C  .0941 1.0784  .2188  .045 Uiso calc R 1 . . H
  C4  .02729(12)  .9752(2)  .15986(6)  .0223(4) Uani d . 1 . . C
  C5  -.03158(12)  .9939(2)  .11720(6)  .0221(4) Uani d . 1 . . C
  C6  -.07795(13) 1.1433(2)  .10365(7)  .0270(4) Uani d . 1 . . C
  H6A  -.1274 1.1585  .1200  .040 Uiso calc R 1 . . H
  H6B  -.1035 1.1436  .0711  .040 Uiso calc R 1 . . H
  H6C  -.0329 1.2241  .1111  .040 Uiso calc R 1 . . H
  C7  -.02945(14)  .5775(2)  .06584(7)  .0308(5) Uani d . 1 . . C
  H7A  -.0735  .5099  .0754  .046 Uiso calc R 1 . . H
  H7B  .0272  .5228  .0652  .046 Uiso calc R 1 . . H
  H7C  -.0556  .6161  .0356  .046 Uiso calc R 1 . . H
  C8  -.00847(12)  .7073(2)  .09890(6)  .0226(4) Uani d . 1 . . C
  C9  .04192(13)  .6850(2)  .14312(6)  .0235(4) Uani d . 1 . . C
  C10  .06966(14)  .5283(2)  .15980(7)  .0321(5) Uani d . 1 . . C
  H10J  .0149  .4713  .1625  .048 Uiso calc R 1 . . H
  H10K  .1115  .5340  .1894  .048 Uiso calc R 1 . . H
  H10L  .1006  .4783  .1383  .048 Uiso calc R 1 . . H
  C11  .27131(15)  .8797(3)  .22355(7)  .0439(6) Uani d . 1 . . C
  H11A  .3357  .9021  .2368  .066 Uiso calc R 1 . . H
  H11B  .2552  .7819  .2343  .066 Uiso calc R 1 . . H
  H11C  .2320  .9570  .2326  .066 Uiso calc R 1 . . H
  C12  .25755(13)  .8770(2)  .17253(6)  .0283(4) Uani d . 1 . . C
  C13  .26427(13) 1.0092(2)  .14884(6)  .0264(4) Uani d . 1 . . C
  C14  .27648(15) 1.1597(3)  .17300(8)  .0392(5) Uani d . 1 . . C
  H14A  .3379 1.1651  .1924  .059 Uiso calc R 1 . . H
  H14B  .2303 1.1704  .1916  .059 Uiso calc R 1 . . H
  H14C  .2691 1.2404  .1506  .059 Uiso calc R 1 . . H
  C15  .22395(15)  .5757(2)  .07059(8)  .0371(5) Uani d . 1 . . C
  H15A  .2802  .5492  .0605  .056 Uiso calc R 1 . . H
  H15B  .1732  .5852  .0443  .056 Uiso calc R 1 . . H
  H15C  .2096  .4973  .0907  .056 Uiso calc R 1 . . H
  C16  .23771(12)  .7236(2)  .09588(7)  .0249(4) Uani d . 1 . . C
  C17  .25451(12)  .8563(2)  .07290(6)  .0221(4) Uani d . 1 . . C
  C18  .25990(13)  .8541(2)  .02343(6)  .0310(5) Uani d . 1 . . C
  H18A  .3221  .8265  .0207  .047 Uiso calc R 1 . . H
  H18B  .2450  .9536  .0103  .047 Uiso calc R 1 . . H
  H18C  .2161  .7808  .0073  .047 Uiso calc R 1 . . H
  Mo2  .635253(10)  .667490(16)  .144034(5)  .01456(4) Uani d . 1 . . Mo
  C101  .64875(12)  .7194(2)  .20863(6)  .0229(4) Uani d . 1 . . C
  O101  .66209(10)  .74962(17)  .24640(4)  .0341(4) Uani d . 1 . . O
  C102  .66101(13)  .4597(2)  .16570(6)  .0250(4) Uani d . 1 . . C
  O102  .66956(10)  .33844(16)  .17830(5)  .0365(4) Uani d . 1 . . O
  B101  .48716(14)  .7310(3)  .17005(7)  .0236(5) Uani d . 1 . . B
  B102  .49326(14)  .6813(3)  .07644(7)  .0253(5) Uani d . 1 . . B
  B103  .72851(15)  .8539(3)  .10422(8)  .0293(5) Uani d . 1 . . B
  B104  .79139(15)  .5618(3)  .13769(8)  .0269(5) Uani d . 1 . . B
  F101  .46801(8)  .75863(13)  .21132(4)  .0324(3) Uani d . 1 . . F
  F102  .47775(8)  .66100(14)  .03081(4)  .0369(3) Uani d . 1 . . F
  F103  .71376(9)  .99352(14)  .08663(5)  .0467(4) Uani d . 1 . . F
  F104  .83624(8)  .43080(14)  .15060(4)  .0422(3) Uani d . 1 . . F
  C103  .46876(15)  .4454(2)  .18314(8)  .0371(5) Uani d . 1 . . C
  H10G  .4026  .4329  .1805  .056 Uiso calc R 1 . . H
  H10H  .4976  .4696  .2145  .056 Uiso calc R 1 . . H
  H10I  .4949  .3523  .1743  .056 Uiso calc R 1 . . H
  C104  .48612(12)  .5716(2)  .15234(6)  .0243(4) Uani d . 1 . . C
  C105  .49431(12)  .5463(2)  .10709(7)  .0254(4) Uani d . 1 . . C
  C106  .48646(15)  .3889(2)  .08730(7)  .0349(5) Uani d . 1 . . C
  H10A  .4239  .3517  .0851  .052 Uiso calc R 1 . . H
  H10B  .5298  .3226  .1069  .052 Uiso calc R 1 . . H
  H10C  .5007  .3912  .0571  .052 Uiso calc R 1 . . H
  C107  .52507(14) 1.0166(2)  .16278(7)  .0318(5) Uani d . 1 . . C
  H10D  .4701 1.0765  .1513  .048 Uiso calc R 1 . . H
  H10E  .5784 1.0649  .1546  .048 Uiso calc R 1 . . H
  H10F  .5347 1.0087  .1957  .048 Uiso calc R 1 . . H
  C108  .51282(12)  .8618(2)  .14215(6)  .0219(4) Uani d . 1 . . C
  C109  .51141(12)  .8392(2)  .09610(6)  .0233(4) Uani d . 1 . . C
  C110  .51134(15)  .9726(2)  .06517(7)  .0347(5) Uani d . 1 . . C
  H11M  .4539 1.0284  .0628  .052 Uiso calc R 1 . . H
  H11N  .5167  .9378  .0351  .052 Uiso calc R 1 . . H
  H11O  .5633 1.0379  .0776  .052 Uiso calc R 1 . . H
  C111  .66774(16)  .7386(3)  .02298(7)  .0487(7) Uani d . 1 . . C
  H11G  .7184  .7316  .0070  .073 Uiso calc R 1 . . H
  H11H  .6388  .8372  .0176  .073 Uiso calc R 1 . . H
  H11I  .6223  .6607  .0118  .073 Uiso calc R 1 . . H
  C112  .70439(13)  .7171(3)  .07328(6)  .0299(5) Uani d . 1 . . C
  C113  .73057(13)  .5740(2)  .09058(6)  .0281(4) Uani d . 1 . . C
  C114  .71287(16)  .4355(3)  .06088(8)  .0484(7) Uani d . 1 . . C
  H11P  .7578  .4308  .0415  .073 Uiso calc R 1 . . H
  H11Q  .6509  .4405  .0420  .073 Uiso calc R 1 . . H
  H11R  .7184  .3460  .0800  .073 Uiso calc R 1 . . H
  C115  .78149(15)  .9703(2)  .18572(8)  .0384(5) Uani d . 1 . . C
  H11J  .8470  .9949  .1927  .058 Uiso calc R 1 . . H
  H11K  .7613  .9475  .2138  .058 Uiso calc R 1 . . H
  H11L  .7466 1.0557  .1707  .058 Uiso calc R 1 . . H
  C116  .76526(12)  .8348(2)  .15459(7)  .0251(4) Uani d . 1 . . C
  C117  .80070(12)  .6928(2)  .17047(6)  .0240(4) Uani d . 1 . . C
  C118  .85520(14)  .6700(3)  .21833(7)  .0360(5) Uani d . 1 . . C
  H11D  .9194  .6978  .2199  .054 Uiso calc R 1 . . H
  H11E  .8519  .5647  .2269  .054 Uiso calc R 1 . . H
  H11F  .8295  .7328  .2392  .054 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Mo1  .01401(7)  .01448(8)  .01732(8)  -.00037(6)  .00318(5)  -.00074(6)
  C1  .0188(9)  .0246(11)  .0291(10)  .0000(8)  .0061(8)  .0002(8)
  O1  .0292(8)  .0525(10)  .0224(7)  -.0037(7)  .0021(6)  -.0057(7)
  C2  .0205(9)  .0242(11)  .0282(10)  -.0030(8)  .0053(8)  -.0015(8)
  O2  .0329(8)  .0212(8)  .0528(10)  -.0011(6)  .0097(7)  .0054(7)
  B1  .0207(11)  .0299(13)  .0252(11)  -.0018(9)  .0081(9)  .0034(9)
  B2  .0152(10)  .0270(12)  .0281(11)  -.0016(8)  .0078(8)  .0006(9)
  B3  .0161(11)  .0334(13)  .0381(13)  .0042(9)  .0055(10)  .0104(11)
  B4  .0183(10)  .0257(12)  .0309(12)  -.0019(9)  .0057(9)  -.0021(9)
  F1  .0393(7)  .0380(7)  .0254(6)  -.0013(6)  .0068(5)  .0049(5)
  F2  .0223(6)  .0341(7)  .0318(6)  .0027(5)  -.0007(5)  -.0026(5)
  F3  .0328(7)  .0416(8)  .0525(8)  .0080(6)  .0053(6)  .0225(6)
  F4  .0337(7)  .0289(7)  .0470(7)  -.0082(5)  .0178(6)  .0005(5)
  C3  .0311(11)  .0288(11)  .0322(11)  -.0008(9)  .0112(9)  -.0074(9)
  C4  .0209(9)  .0237(10)  .0247(9)  -.0022(8)  .0102(8)  -.0027(8)
  C5  .0187(9)  .0216(10)  .0283(10)  .0010(7)  .0099(8)  .0009(8)
  C6  .0253(10)  .0214(10)  .0354(11)  .0047(8)  .0090(9)  .0004(8)
  C7  .0289(11)  .0233(11)  .0400(12)  -.0041(8)  .0069(9)  -.0054(9)
  C8  .0193(9)  .0201(10)  .0299(10)  -.0027(8)  .0087(8)  -.0018(8)
  C9  .0208(9)  .0205(10)  .0313(10)  -.0014(7)  .0098(8)  .0033(8)
  C10  .0318(11)  .0223(11)  .0429(12)  -.0003(9)  .0092(9)  .0063(9)
  C11  .0310(12)  .0742(18)  .0256(11)  .0063(11)  .0036(9)  .0016(11)
  C12  .0155(9)  .0436(13)  .0242(10)  .0005(8)  .0005(8)  .0004(9)
  C13  .0169(9)  .0349(12)  .0266(10)  -.0039(8)  .0026(8)  -.0081(8)
  C14  .0303(12)  .0454(14)  .0418(13)  -.0112(10)  .0073(10)  -.0209(11)
  C15  .0309(12)  .0273(12)  .0549(14)  .0034(9)  .0129(10)  -.0082(10)
  C16  .0169(9)  .0229(10)  .0350(11)  .0027(8)  .0058(8)  -.0032(8)
  C17  .0150(9)  .0278(11)  .0237(9)  .0020(7)  .0043(7)  -.0011(8)
  C18  .0238(10)  .0431(13)  .0277(10)  -.0004(9)  .0087(8)  -.0048(9)
  Mo2  .01347(7)  .01412(8)  .01569(7)  -.00063(6)  .00209(5)  -.00011(6)
  C101  .0184(9)  .0243(10)  .0259(10)  -.0007(8)  .0047(8)  .0018(8)
  O101  .0312(8)  .0481(10)  .0225(8)  -.0013(7)  .0043(6)  -.0048(6)
  C102  .0202(9)  .0260(11)  .0281(10)  .0008(8)  .0036(8)  -.0017(8)
  O102  .0348(8)  .0234(8)  .0489(9)  .0046(6)  .0036(7)  .0099(7)
  B101  .0162(10)  .0274(12)  .0272(11)  .0016(9)  .0046(9)  .0013(9)
  B102  .0159(10)  .0329(14)  .0254(11)  .0010(9)  .0003(9)  -.0017(9)
  B103  .0192(11)  .0305(13)  .0391(13)  -.0026(9)  .0082(10)  .0095(10)
  B104  .0186(11)  .0302(13)  .0339(12)  .0018(9)  .0099(9)  -.0003(10)
  F101  .0316(7)  .0393(8)  .0293(6)  .0048(5)  .0134(5)  .0005(5)
  F102  .0363(7)  .0472(8)  .0236(6)  -.0008(6)  -.0020(5)  -.0045(5)
  F103  .0339(7)  .0379(8)  .0663(9)  -.0061(6)  .0056(6)  .0240(7)
  F104  .0321(7)  .0335(7)  .0621(9)  .0118(6)  .0124(6)  -.0008(6)
  C103  .0302(11)  .0290(12)  .0560(14)  -.0010(9)  .0178(10)  .0099(10)
  C104  .0152(9)  .0238(10)  .0340(10)  -.0008(7)  .0057(8)  .0041(8)
  C105  .0180(9)  .0225(10)  .0330(10)  -.0018(8)  -.0010(8)  -.0035(8)
  C106  .0322(12)  .0252(11)  .0435(12)  -.0045(9)  -.0007(10)  -.0089(9)
  C107  .0317(11)  .0231(11)  .0396(12)  .0014(9)  .0051(9)  -.0027(9)
  C108  .0172(9)  .0171(10)  .0301(10)  .0030(7)  .0021(8)  .0007(7)
  C109  .0182(9)  .0232(10)  .0273(10)  .0027(8)  .0022(8)  .0063(8)
  C110  .0374(12)  .0293(12)  .0377(12)  .0065(9)  .0085(10)  .0122(9)
  C111  .0335(13)  .090(2)  .0223(11)  -.0091(13)  .0057(10)  .0077(11)
  C112  .0189(10)  .0507(13)  .0213(10)  -.0047(9)  .0069(8)  -.0003(9)
  C113  .0227(10)  .0365(12)  .0279(10)  -.0038(9)  .0117(8)  -.0106(9)
  C114  .0394(13)  .0594(17)  .0492(14)  -.0103(12)  .0157(11)  -.0323(13)
  C115  .0343(12)  .0326(13)  .0518(14)  -.0128(10)  .0170(11)  -.0142(10)
  C116  .0170(9)  .0287(11)  .0317(10)  -.0064(8)  .0098(8)  -.0034(8)
  C117  .0143(9)  .0327(12)  .0257(10)  -.0024(8)  .0055(7)  -.0018(8)
  C118  .0232(11)  .0544(15)  .0290(11)  -.0001(10)  .0023(9)  .0007(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Mo1 C1 . 1.9780(19) ?
  Mo1 C2 . 1.988(2) ?
  Mo1 C16 . 2.4208(18) ?
  Mo1 C4 . 2.4272(17) ?
  Mo1 C17 . 2.4749(18) ?
  Mo1 C5 . 2.4881(18) ?
  Mo1 C13 . 2.4983(18) ?
  Mo1 C8 . 2.5064(18) ?
  Mo1 B2 . 2.538(2) ?
  Mo1 B4 . 2.541(2) ?
  Mo1 C12 . 2.5689(19) ?
  Mo1 C9 . 2.5703(18) ?
  C1 O1 . 1.148(2) ?
  C2 O2 . 1.141(2) ?
  B1 F1 . 1.357(2) ?
  B1 C4 . 1.530(3) ?
  B1 C9 . 1.533(3) ?
  B2 F2 . 1.369(2) ?
  B2 C5 . 1.521(3) ?
  B2 C8 . 1.543(3) ?
  B3 F3 . 1.359(3) ?
  B3 C16 . 1.528(3) ?
  B3 C12 . 1.531(3) ?
  B4 F4 . 1.372(2) ?
  B4 C17 . 1.520(3) ?
  B4 C13 . 1.526(3) ?
  C3 C4 . 1.524(3) ?
  C4 C5 . 1.411(3) ?
  C5 C6 . 1.519(2) ?
  C7 C8 . 1.521(3) ?
  C8 C9 . 1.405(3) ?
  C9 C10 . 1.517(3) ?
  C11 C12 . 1.514(3) ?
  C12 C13 . 1.396(3) ?
  C13 C14 . 1.524(3) ?
  C15 C16 . 1.519(3) ?
  C16 C17 . 1.423(3) ?
  C17 C18 . 1.516(2) ?
  Mo2 C101 . 1.9772(19) ?
  Mo2 C102 . 1.980(2) ?
  Mo2 C116 . 2.4160(18) ?
  Mo2 C105 . 2.4199(18) ?
  Mo2 C117 . 2.4395(18) ?
  Mo2 C104 . 2.4446(18) ?
  Mo2 C113 . 2.5089(18) ?
  Mo2 C108 . 2.5113(18) ?
  Mo2 B104 . 2.556(2) ?
  Mo2 B101 . 2.558(2) ?
  Mo2 C109 . 2.5976(18) ?
  Mo2 C112 . 2.6009(18) ?
  C101 O101 . 1.150(2) ?
  C102 O102 . 1.147(2) ?
  B101 F101 . 1.360(2) ?
  B101 C104 . 1.521(3) ?
  B101 C108 . 1.536(3) ?
  B102 F102 . 1.363(2) ?
  B102 C105 . 1.520(3) ?
  B102 C109 . 1.533(3) ?
  B103 F103 . 1.356(3) ?
  B103 C116 . 1.517(3) ?
  B103 C112 . 1.536(3) ?
  B104 F104 . 1.364(3) ?
  B104 C117 . 1.521(3) ?
  B104 C113 . 1.525(3) ?
  C103 C104 . 1.519(3) ?
  C104 C105 . 1.418(3) ?
  C105 C106 . 1.523(3) ?
  C107 C108 . 1.513(3) ?
  C108 C109 . 1.403(3) ?
  C109 C110 . 1.515(3) ?
  C111 C112 . 1.518(3) ?
  C112 C113 . 1.406(3) ?
  C113 C114 . 1.520(3) ?
  C115 C116 . 1.521(3) ?
  C116 C117 . 1.420(3) ?
  C117 C118 . 1.518(3) ?